[3-chloro-4-(cyclopropylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 90042
• Molecular Formular: C10H11BClNO3
• Molecular Mass: 239.46324
• Monoisotopic Mass: 239.0520513
• SMILES: N(C1CC1)C(=O)c1c(cc(cc1)B(O)O)Cl
• Canonical SMILES: O=C(c1ccc(cc1Cl)B(O)O)NC1CC1
• InChI: InChI=1S/C10H11BClNO3/c12-9-5-6(11(15)16)1-4-8(9)10(14)13-7-2-3-7/h1,4-5,7,15-16H,2-3H2,(H,13,14)
• InChIKey: TUPWHDSMIIRKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(cyclopropylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(cyclopropylcarbamoyl)phenylboronic acid
• Synonyms: 3-Chloro-4-(cyclopropylcarbamoyl)benzeneboronic acid 97%; 3-Chloro-4-(cyclopropylcarbamoyl)phenylboronic acid; N-Cyclopropyl 2-chloro-4-boronobenzamide; 3-Chloro-4-(cyclopropylcarbamoyl)benzeneboronic acid; 3-CHLORO-4-(CYCLOPROPYLCARBAMOYL)PHENYLBORONIC ACID; 3-氯-4-(环丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850589-44-5
• MDL Number: MFCD07363770
• PubChem SID: 162076897
• PubChem CID: 44119649

CALCULATED PROPERTIES

• Acid pKa: 8.519912
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4511876
• LogD (pH = 7.4): 1.4200044
• Log P: 1.4516
• Molar Refractivity: 56.5946 cm^3
• Polarizability: 23.105701 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220°C; 216-220°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%